GENERAL INFO

Title: 000297789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8BrNO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -413.394999662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0001 1.8151 2.0282 2.8997

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7504 -67.2010 -62.7165 5.4136 -4.9256 -1.8443

JOB |

Energies

Energy Value Units
SCF Done: -413.394993351 Eh
Zero-point correction 0.127801 Eh
Thermal correction to Energy 0.138482 Eh
Thermal correction to Enthalpy 0.139426 Eh
Thermal correction to Gibbs Free Energy 0.088767 Eh
Sum of electronic and zero-point Energies -413.267192 Eh
Sum of electronic and thermal Energies -413.256511 Eh
Sum of electronic and thermal Enthalpies -413.255567 Eh
Sum of electronic and thermal Free Energies -413.306226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1179 1.9750 -2.1205 2.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3731 -56.3065 -67.5822 -6.7680 -2.9714 -0.8002

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